tert-butyl N-(2-amino-2-cyclohexylethyl)carbamate

• ChemBase ID: 273199
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: C(=O)(NCC(C1CCCCC1)N)OC(C)(C)C
• Canonical SMILES: NC(C1CCCCC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O2/c1-13(2,3)17-12(16)15-9-11(14)10-7-5-4-6-8-10/h10-11H,4-9,14H2,1-3H3,(H,15,16)
• InChIKey: QDPJHDPETSIJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-amino-2-cyclohexylethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-amino-2-cyclohexylethyl)carbamate
• Synonyms: tert-butyl N-(2-amino-2-cyclohexylethyl)carbamate

Database IDs

• MDL Number: MFCD18483287
• PubChem SID: 164329109
• PubChem CID: 54592782

CALCULATED PROPERTIES

• Acid pKa: 15.415203
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7410889
• LogD (pH = 7.4): 0.22213547
• Log P: 2.243705
• Molar Refractivity: 68.1568 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 3.017

Product Information

• Purity: 95%